NPASS drugs

Drug Information

Drug ID:	NPD7744
Drug Name:
Molecular Formula:	C32H47N5O5S
Canonical SMILES:	CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N
Standard InCHI:	InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1
Standard InCHIKey:	ISJSHQTWOHGCMM-NDEPHWFRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7744

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	126
0.1-0.2	1041
0.2-0.3	7119
0.3-0.4	16340
0.4-0.5	5233
0.5-0.6	926
0.6-0.7	105
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6987	NPC32858
Remote Similarity	0.6987	NPC194857
Remote Similarity	0.677	NPC132636
Remote Similarity	0.6713	NPC473418
Remote Similarity	0.6686	NPC286551
Remote Similarity	0.6488	NPC313850
Remote Similarity	0.6478	NPC111428
Remote Similarity	0.6471	NPC470546
Remote Similarity	0.6457	NPC471527
Remote Similarity	0.6452	NPC71684
Remote Similarity	0.645	NPC105717
Remote Similarity	0.6446	NPC161069
Remote Similarity	0.6433	NPC222466
Remote Similarity	0.6429	NPC314114
Remote Similarity	0.6405	NPC470545
Remote Similarity	0.6405	NPC476440
Remote Similarity	0.6392	NPC101719
Remote Similarity	0.6375	NPC473322
Remote Similarity	0.6348	NPC5719
Remote Similarity	0.6348	NPC210377
Remote Similarity	0.6348	NPC22883
Remote Similarity	0.6348	NPC217804
Remote Similarity	0.634	NPC470544
Remote Similarity	0.6313	NPC15068
Remote Similarity	0.6312	NPC89923
Remote Similarity	0.6312	NPC105114
Remote Similarity	0.6312	NPC152850
Remote Similarity	0.6312	NPC71933
Remote Similarity	0.6312	NPC239990
Remote Similarity	0.6307	NPC1390
Remote Similarity	0.6307	NPC62104
Remote Similarity	0.6301	NPC473341
Remote Similarity	0.6301	NPC122590
Remote Similarity	0.6296	NPC255447
Remote Similarity	0.6294	NPC138775
Remote Similarity	0.6292	NPC471051
Remote Similarity	0.6292	NPC471053
Remote Similarity	0.6292	NPC471052
Remote Similarity	0.6282	NPC200964
Remote Similarity	0.6278	NPC63040
Remote Similarity	0.6272	NPC322878
Remote Similarity	0.6272	NPC209509
Remote Similarity	0.6258	NPC220698
Remote Similarity	0.625	NPC136453
Remote Similarity	0.625	NPC477937
Remote Similarity	0.6235	NPC200589
Remote Similarity	0.6235	NPC262077
Remote Similarity	0.6228	NPC163392
Remote Similarity	0.6228	NPC239762
Remote Similarity	0.6213	NPC52748
Remote Similarity	0.6205	NPC127741
Remote Similarity	0.6199	NPC311658
Remote Similarity	0.6196	NPC126458
Remote Similarity	0.6196	NPC157311
Remote Similarity	0.619	NPC269398
Remote Similarity	0.619	NPC263493
Remote Similarity	0.6168	NPC92784
Remote Similarity	0.6168	NPC470884
Remote Similarity	0.6168	NPC98424
Remote Similarity	0.6168	NPC178662
Remote Similarity	0.6168	NPC476133
Remote Similarity	0.6159	NPC8761
Remote Similarity	0.6159	NPC44805
Remote Similarity	0.6154	NPC139326
Remote Similarity	0.6139	NPC314192
Remote Similarity	0.6136	NPC469903
Remote Similarity	0.6131	NPC46098
Remote Similarity	0.6131	NPC268841
Remote Similarity	0.6131	NPC307357
Remote Similarity	0.6129	NPC239357
Remote Similarity	0.6127	NPC2501
Remote Similarity	0.6125	NPC22746
Remote Similarity	0.6118	NPC476978
Remote Similarity	0.6089	NPC469243
Remote Similarity	0.6089	NPC276085
Remote Similarity	0.6082	NPC5620
Remote Similarity	0.6078	NPC474584
Remote Similarity	0.6077	NPC223207
Remote Similarity	0.6076	NPC302169
Remote Similarity	0.6069	NPC471821
Remote Similarity	0.6069	NPC471820
Remote Similarity	0.6067	NPC324850
Remote Similarity	0.6065	NPC473573
Remote Similarity	0.6062	NPC6975
Remote Similarity	0.6057	NPC300443
Remote Similarity	0.6056	NPC73655
Remote Similarity	0.6051	NPC302715
Remote Similarity	0.6044	NPC304074
Remote Similarity	0.6044	NPC290755
Remote Similarity	0.6044	NPC471771
Remote Similarity	0.6034	NPC24617
Remote Similarity	0.6034	NPC254798
Remote Similarity	0.6034	NPC222029
Remote Similarity	0.6023	NPC66936
Remote Similarity	0.6013	NPC181390
Remote Similarity	0.6012	NPC471265
Remote Similarity	0.6012	NPC471264
Remote Similarity	0.6012	NPC135121
Remote Similarity	0.6	NPC114806
Remote Similarity	0.6	NPC45033
Remote Similarity	0.6	NPC473498
Remote Similarity	0.6	NPC475544
Remote Similarity	0.6	NPC7817
Remote Similarity	0.6	NPC475168
Remote Similarity	0.6	NPC469902
Remote Similarity	0.5989	NPC189116
Remote Similarity	0.5989	NPC473002
Remote Similarity	0.5988	NPC315266
Remote Similarity	0.5988	NPC477217
Remote Similarity	0.5988	NPC201244
Remote Similarity	0.5988	NPC141050
Remote Similarity	0.5988	NPC79698
Remote Similarity	0.5979	NPC240130
Remote Similarity	0.5979	NPC61332
Remote Similarity	0.5975	NPC27833
Remote Similarity	0.5968	NPC306804
Remote Similarity	0.5965	NPC77905
Remote Similarity	0.5965	NPC468984
Remote Similarity	0.5965	NPC197682
Remote Similarity	0.5963	NPC35996
Remote Similarity	0.5952	NPC314835
Remote Similarity	0.5949	NPC310467
Remote Similarity	0.5948	NPC319579
Remote Similarity	0.5946	NPC198254
Remote Similarity	0.5946	NPC274198
Remote Similarity	0.5943	NPC283783
Remote Similarity	0.5943	NPC129666
Remote Similarity	0.5939	NPC300315
Remote Similarity	0.5938	NPC202521
Remote Similarity	0.5926	NPC269750
Remote Similarity	0.5926	NPC194671
Remote Similarity	0.592	NPC329761
Remote Similarity	0.592	NPC225648
Remote Similarity	0.5917	NPC68865
Remote Similarity	0.5915	NPC319766
Remote Similarity	0.5912	NPC473003
Remote Similarity	0.5912	NPC469901
Remote Similarity	0.5906	NPC168113
Remote Similarity	0.5904	NPC196243
Remote Similarity	0.5904	NPC130309
Remote Similarity	0.5902	NPC63931
Remote Similarity	0.5899	NPC470902
Remote Similarity	0.5897	NPC33742
Remote Similarity	0.5896	NPC313867
Remote Similarity	0.5896	NPC316008
Remote Similarity	0.5895	NPC153554
Remote Similarity	0.5893	NPC474473
Remote Similarity	0.5893	NPC248283
Remote Similarity	0.5892	NPC469904
Remote Similarity	0.5889	NPC197743
Remote Similarity	0.5889	NPC297145
Remote Similarity	0.5886	NPC240848
Remote Similarity	0.5886	NPC169328
Remote Similarity	0.5882	NPC242269
Remote Similarity	0.5876	NPC94862
Remote Similarity	0.5875	NPC476990
Remote Similarity	0.5872	NPC176226
Remote Similarity	0.5868	NPC325479
Remote Similarity	0.5866	NPC473580
Remote Similarity	0.5864	NPC46427
Remote Similarity	0.5862	NPC314358
Remote Similarity	0.586	NPC276506
Remote Similarity	0.5856	NPC287757
Remote Similarity	0.5856	NPC319320
Remote Similarity	0.5856	NPC104345
Remote Similarity	0.5851	NPC317725
Remote Similarity	0.5851	NPC165285
Remote Similarity	0.5851	NPC477462
Remote Similarity	0.5851	NPC326407
Remote Similarity	0.5851	NPC279871
Remote Similarity	0.5848	NPC476259
Remote Similarity	0.5838	NPC315283
Remote Similarity	0.5838	NPC314388
Remote Similarity	0.5833	NPC276949
Remote Similarity	0.5833	NPC35850
Remote Similarity	0.5828	NPC167336
Remote Similarity	0.5824	NPC43755
Remote Similarity	0.5823	NPC285926
Remote Similarity	0.5823	NPC14672
Remote Similarity	0.5823	NPC315276
Remote Similarity	0.5814	NPC469426
Remote Similarity	0.5814	NPC469427
Remote Similarity	0.5806	NPC280022
Remote Similarity	0.5805	NPC471680
Remote Similarity	0.5803	NPC471048
Remote Similarity	0.5803	NPC471049
Remote Similarity	0.5803	NPC471050
Remote Similarity	0.5802	NPC252878
Remote Similarity	0.5798	NPC273755
Remote Similarity	0.5798	NPC137627
Remote Similarity	0.5798	NPC475532
Remote Similarity	0.5793	NPC47667
Remote Similarity	0.5793	NPC4974
Remote Similarity	0.5789	NPC89489
Remote Similarity	0.5787	NPC162104
Remote Similarity	0.5781	NPC473404
Remote Similarity	0.5776	NPC190663
Remote Similarity	0.5775	NPC46009
Remote Similarity	0.5774	NPC246913
Remote Similarity	0.5774	NPC246079

Drug Structure

NPD7744 OpenBabel08211712032D 47 49 0 0 1 0 0 0 0 0999 V2000 -4.8039 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 5.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 5.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 -0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 -3.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 -3.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 -0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 3.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 3.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -0.8321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 -1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -3.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -1.6641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 -1.6641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -2.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -2.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -0.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -4.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7255 -1.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -0.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 0.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 22 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 37 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 27 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 24 30 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 28 17 1 1 0 0 0 28 31 1 0 0 0 0 28 35 1 0 0 0 0 29 43 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 36 1 0 0 0 0 31 38 2 0 0 0 0 32 37 1 0 0 0 0 32 39 2 0 0 0 0 32 42 1 0 0 0 0 33 44 1 0 0 0 0 34 45 1 0 0 0 0 34 46 1 0 0 0 0 35 43 1 0 0 0 0 35 47 1 0 0 0 0 40 43 2 0 0 0 0 41 43 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002488
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9895193
ChEBI
CAS Number

Drug Properties

Molecular Weight	613.33
ALogP	-0.1088
MLogP	3.77
XLogP	6.989
HDA	10
HBD	3
Rotatable Bonds	22
TPSA	154.27
RO5 Violation	2